logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC02094244

 MMsINC code: MMs01783079
Type: Neutral
Formula: C28H27NO6S
SMILES:   S(=O)(=O)(NCCC(Oc1ccc2c(OC(=O)C(Cc3ccccc3)=C2C)c1C)=O)c1ccc(
cc1)C
InChI:   InChI=1/C28H27NO6S/c1-18-9-11-22(12-10-18)36(32,33)29-16-15-26(30)34-25-14-13-23-19(2)24(17-21-7-5-4-6-8-21)28(31)35-27(23)20(25)3/h4-14,29H,15-17H2,1-3H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=105.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.591 g/mol  logS: -7.43515  SlogP: 4.51261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543737  Sterimol/B1: 1.969  Sterimol/B2: 3.96026  Sterimol/B3: 4.78408
  Sterimol/B4: 8.86823  Sterimol/L: 21.6572 
 
 Surface and Volume Properties
  Accessible surface: 797.2  Positive charged surface: 444.438  Negative charged surface: 352.762  Volume: 465.375
  Hydrophobic surface: 646.666  Hydrophilic surface: 150.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.